(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione

C28H30N2O3 — CID 108615956

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione (PubChem CID 108615956) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
• PubChem CID: 108615956
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione
• SMILES: CCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H30N2O3/c1-4-5-8-18-30-25(20-14-16-21(17-15-20)29(2)3)24(27(32)28(30)33)26(31)23-13-9-11-19-10-6-7-12-22(19)23/h6-7,9-17,25,31H,4-5,8,18H2,1-3H3/b26-24-
• InChIKey: HDBIDBCSOSYRIF-LCUIJRPUSA-N
• XLogP: 5.52
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione (CID 108615956) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccc(N(C)C)cc1.

What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?

The InChIKey is HDBIDBCSOSYRIF-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-4-5-8-18-30-25(20-14-16-21(17-15-20)29(2)3)24(27(32)28(30)33)26(31)23-13-9-11-19-10-6-7-12-22(19)23/h6-7,9-17,25,31H,4-5,8,18H2,1-3H3/b26-24-.

What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione?

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione has a molecular weight of 442.56 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-pentylpyrrolidine-2,3-dione is sourced from PubChem (CID 108615956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).